5LHH

Structure of the KDM1A/CoREST complex with the inhibitor 4-ethyl-N-[3-(methoxymethyl)-2-[[4-[[(3R)-pyrrolidin-3-yl]methoxy]phenoxy]methyl]phenyl]thieno[3,2-b]pyrrole-5-carboxamide

Summary for 5LHH

DescriptorLysine-specific histone demethylase 1A, REST corepressor 1, FLAVIN-ADENINE DINUCLEOTIDE, ... (6 entities in total)
Functional Keywordshistone demethylase, inhibitor, complex, oxidoreductase
Biological sourceHomo sapiens (Human)
Total number of polymer chains2
Total molecular weight147971.18
Authors
Cecatiello, V.,Pasqualato, S. (deposition date: 2016-07-11, release date: 2017-02-22, Last modification date: 2019-10-16)
Primary citation
Vianello, P.,Sartori, L.,Amigoni, F.,Cappa, A.,Faga, G.,Fattori, R.,Legnaghi, E.,Ciossani, G.,Mattevi, A.,Meroni, G.,Moretti, L.,Cecatiello, V.,Pasqualato, S.,Romussi, A.,Thaler, F.,Trifiro, P.,Villa, M.,Botrugno, O.A.,Dessanti, P.,Minucci, S.,Vultaggio, S.,Zagarri, E.,Varasi, M.,Mercurio, C.
Thieno[3,2-b]pyrrole-5-carboxamides as New Reversible Inhibitors of Histone Lysine Demethylase KDM1A/LSD1. Part 2: Structure-Based Drug Design and Structure-Activity Relationship.
J. Med. Chem., 60:1693-1715, 2017
PubMed: 28186757 (PDB entries with the same primary citation)
DOI: 10.1021/acs.jmedchem.6b01019
MImport into Mendeley
Experimental method
X-RAY DIFFRACTION (3.05 Å)
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Structure validation

RfreeClashscoreRamachandran outliersSidechain outliersRSRZ outliers 0.18640 1.3% 0.6%MetricValuePercentile RanksWorseBetterPercentile relative to all X-ray structuresPercentile relative to X-ray structures of similar resolution